講演情報
[14a-K209-10]DFT analysis of interaction between adsorbed carbon dioxide and single-atom nickel-decorated graphene for carbon recycling applications
〇(M2)Reilly Bautista1,2, Kurt Irvin Rojas1,3, Melsa Rose Ducut1, Nelson Jr. Arboleda1,4 (1.De La Salle Univ., 2.UP Visayas, 3.Osaka Univ., 4.ANIMoS Res. Unit)
キーワード：
Ni-decorated graphene、adsorption、carbon dioxide
Carbon recycling processes, such as CO2 methanation, require a catalyst to occur. The proposed mechanisms for the process involve adsorption of CO2 as the first step. In this study, the capability of a single-atom Ni-decorated graphene to adsorb CO2 was investigated through density functional theory. The suitability of the catalyst as analyzed by calculating the adsorption energy of the reaction.
The resulting interaction was analyzed by identifying the involved orbitals through density of states (DOS) analysis and investigating the charge transfer through charge density difference (CDD) analysis and Lowdin charge analysis.
The resulting adsorption energy indicates that the molecule was adsorbed, with changes to the geometry of the adsorbate. The DOS analysis shows interaction between Ni’s 3d orbital and the 2p orbitals of the adsorbed CO2 molecule. Both the CCD and Lowdin charge analysis indicates an increase in the charge density between the Ni and the molecule’s C and O atoms, with these atoms sharing electrons, implying that bonds occurred between Ni and CO2 molecule.
It can be concluded that the single-atom Ni-decorated graphene can adsorb CO2. What remains is to investigate whether the catalyst will also significantly lower the activation barrier for the various dissociation reactions under the carbon recycling processes.
The resulting interaction was analyzed by identifying the involved orbitals through density of states (DOS) analysis and investigating the charge transfer through charge density difference (CDD) analysis and Lowdin charge analysis.
The resulting adsorption energy indicates that the molecule was adsorbed, with changes to the geometry of the adsorbate. The DOS analysis shows interaction between Ni’s 3d orbital and the 2p orbitals of the adsorbed CO2 molecule. Both the CCD and Lowdin charge analysis indicates an increase in the charge density between the Ni and the molecule’s C and O atoms, with these atoms sharing electrons, implying that bonds occurred between Ni and CO2 molecule.
It can be concluded that the single-atom Ni-decorated graphene can adsorb CO2. What remains is to investigate whether the catalyst will also significantly lower the activation barrier for the various dissociation reactions under the carbon recycling processes.